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Patent code US9944643

Compile Data Set for Download or QSAR
Found 8 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Coagulation factor XI


(Homo sapiens (Human))
BDBM388640
PNG
(US9944643, 4)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@@H](C)CCC[C@H](NC(=O)c3ccc(C[NH3+])c(c3)C3CC3)c3cc-2ccn3)c1
Show InChI InChI=1S/C31H35N5O4/c1-18-4-3-5-26(35-30(38)21-8-9-22(17-32)25(14-21)19-6-7-19)28-15-20(12-13-33-28)24-11-10-23(34-31(39)40-2)16-27(24)36-29(18)37/h8-16,18-19,26H,3-7,17,32H2,1-2H3,(H,34,39)(H,35,38)(H,36,37)/p+1/t18-,26-/m0/s1
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30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; J T B...


US Patent US9944643 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM388641
PNG
(US9944643, 5)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3Cl)[C@H](CCCCC(=O)Nc2c1)NC(=O)c1ccc(C[NH3+])c(c1)C1CC1
Show InChI InChI=1/C28H31ClN6O4/c1-39-28(38)31-18-10-11-19-22(13-18)32-23(36)5-3-2-4-21(26-34-24(19)25(29)35-26)33-27(37)16-8-9-17(14-30)20(12-16)15-6-7-15/h8-13,15,21H,2-7,14,30H2,1H3,(H,31,38)(H,32,36)(H,33,37)(H,34,35)/p+1/t21-/s2
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50n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; J T B...


US Patent US9944643 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM388554
PNG
(Methyl [(7S)-7-({[4-(aminomethyl)-3-cyclopropylphe...)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](CCCCC(=O)Nc2c1)NC(=O)c1ccc(C[NH3+])c(c1)C1CC1
Show InChI InChI=1/C28H32N6O4/c1-38-28(37)31-19-10-11-20-23(13-19)32-25(35)5-3-2-4-22(26-30-15-24(20)33-26)34-27(36)17-8-9-18(14-29)21(12-17)16-6-7-16/h8-13,15-16,22H,2-7,14,29H2,1H3,(H,30,33)(H,31,37)(H,32,35)(H,34,36)/p+1/t22-/s2
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100n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; J T B...


US Patent US9944643 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM388646
PNG
(US9944643, 8)
Show SMILES COCCOC(=O)Nc1ccc-2c(NC(=O)[C@@H](C)CCC[C@H](NC(=O)c3ccc(CN)c(c3)C3CC3)c3cc-2ccn3)c1
Show InChI InChI=1S/C33H39N5O5/c1-20-4-3-5-28(37-32(40)23-8-9-24(19-34)27(16-23)21-6-7-21)30-17-22(12-13-35-30)26-11-10-25(18-29(26)38-31(20)39)36-33(41)43-15-14-42-2/h8-13,16-18,20-21,28H,3-7,14-15,19,34H2,1-2H3,(H,36,41)(H,37,40)(H,38,39)/t20-,28-/m0/s1
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100n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; J T B...


US Patent US9944643 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM388639
PNG
(US9944643, 3)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](CCCC[C@@H]([NH2+]c2c1)C(O)=O)NC(=O)c1ccc(CN)c(c1)C1CC1
Show InChI InChI=1/C29H34N6O5/c1-40-29(39)32-19-10-11-20-24(13-19)33-23(28(37)38)5-3-2-4-22(26-31-15-25(20)34-26)35-27(36)17-8-9-18(14-30)21(12-17)16-6-7-16/h8-13,15-16,22-23,33H,2-7,14,30H2,1H3,(H,31,34)(H,32,39)(H,35,36)(H,37,38)/p+1/t22-,23+/s2
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100n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; J T B...


US Patent US9944643 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM388643
PNG
(US9944643, 6)
Show SMILES CC(C)COC(=O)Nc1ccc-2c(NC(=O)[C@@H](C)CCC[C@H](NC(=O)c3ccc(CN)c(c3)C3CC3)c3cc-2ccn3)c1
Show InChI InChI=1S/C34H41N5O4/c1-20(2)19-43-34(42)37-26-11-12-27-23-13-14-36-31(16-23)29(6-4-5-21(3)32(40)39-30(27)17-26)38-33(41)24-9-10-25(18-35)28(15-24)22-7-8-22/h9-17,20-22,29H,4-8,18-19,35H2,1-3H3,(H,37,42)(H,38,41)(H,39,40)/t21-,29-/m0/s1
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200n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; J T B...


US Patent US9944643 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM388645
PNG
(US9944643, 7)
Show SMILES C[C@H]1CCC[C@H](NC(=O)c2ccc(CN)c(c2)C2CC2)c2cc(ccn2)-c2ccc(NC(=O)OC3CCCC3)cc2NC1=O
Show InChI InChI=1S/C35H41N5O4/c1-21-5-4-8-30(39-34(42)24-11-12-25(20-36)29(17-24)22-9-10-22)32-18-23(15-16-37-32)28-14-13-26(19-31(28)40-33(21)41)38-35(43)44-27-6-2-3-7-27/h11-19,21-22,27,30H,2-10,20,36H2,1H3,(H,38,43)(H,39,42)(H,40,41)/t21-,30-/m0/s1
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300n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; J T B...


US Patent US9944643 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM388638
PNG
(US9944643, 2)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c([nH+]3)[C@H](CCCCC(=O)Nc2c1)NC(=O)c1cnc(C[NH3+])c(c1)C1CC1
Show InChI InChI=1/C27H31N7O4/c1-38-27(37)31-17-8-9-18-21(11-17)32-24(35)5-3-2-4-20(25-30-14-23(18)33-25)34-26(36)16-10-19(15-6-7-15)22(12-28)29-13-16/h8-11,13-15,20H,2-7,12,28H2,1H3,(H,30,33)(H,31,37)(H,32,35)(H,34,36)/p+2/t20-/s2
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1.10E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; J T B...


US Patent US9944643 (2018)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%